Chlorine in PDB 7zy8: Crystal Structure of Compound 2 Bound to CK2ALPHA

All present enzymatic activity of Crystal Structure of Compound 2 Bound to CK2ALPHA:
2.7.11.1;

The structure of Crystal Structure of Compound 2 Bound to CK2ALPHA, PDB code: 7zy8 was solved by P.Brear, C.Fusco, E.Atkinson, M.Rossmann, N.Francis, J.Iegre, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	166.93 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.952, 67.966, 333.866, 90, 90, 90
R / Rfree (%)	19.6 / 21.9

The binding sites of Chlorine atom in the Crystal Structure of Compound 2 Bound to CK2ALPHA (pdb code 7zy8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Compound 2 Bound to CK2ALPHA, PDB code: 7zy8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Compound 2 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Compound 2 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:50.2 occ:1.00 CL1 B:KE0405 0.0 50.2 1.0 C7 B:KE0405 1.7 45.4 1.0 C6 B:KE0405 2.7 44.8 1.0 C8 B:KE0405 2.7 42.7 1.0 CD1 B:LEU128 3.6 43.6 1.0 CB B:TYR136 3.9 19.6 1.0 CA B:ILE133 3.9 21.5 1.0 C5 B:KE0405 4.0 48.1 1.0 C3 B:KE0405 4.0 41.3 1.0 CE B:MET225 4.0 40.5 1.0 CD2 B:TYR136 4.1 21.1 1.0 CG1 B:ILE133 4.1 22.3 1.0 O B:ASP132 4.4 25.5 1.0 CB B:ILE133 4.4 23.4 1.0 CD2 B:LEU128 4.4 44.6 1.0 CG B:TYR136 4.4 20.2 1.0 CG B:MET225 4.5 34.2 1.0 N B:ILE133 4.5 22.1 1.0 C4 B:KE0405 4.5 43.6 1.0 CG2 B:ILE133 4.6 23.4 1.0 O B:ILE133 4.6 19.8 1.0 CD1 B:ILE164 4.6 30.3 1.0 CG B:LEU128 4.6 42.4 1.0 C B:ASP132 4.7 25.6 1.0 C B:ILE133 4.8 23.6 1.0 SD B:MET225 4.9 42.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Compound 2 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Compound 2 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:53.2 occ:1.00 CL B:KE0405 0.0 53.2 1.0 C5 B:KE0405 1.8 48.1 1.0 C6 B:KE0405 2.7 44.8 1.0 C4 B:KE0405 2.7 43.6 1.0 CG2 B:ILE140 3.5 27.1 1.0 CB B:ILE140 3.8 24.8 1.0 CD1 B:ILE140 3.9 44.3 1.0 CG1 B:VAL162 3.9 18.5 1.0 C7 B:KE0405 4.0 45.4 1.0 O B:TYR136 4.0 19.4 1.0 C3 B:KE0405 4.0 41.3 1.0 CD1 B:LEU171 4.1 19.4 1.0 CE B:MET221 4.2 32.6 1.0 SD B:MET137 4.2 32.4 1.0 C B:TYR136 4.3 22.4 1.0 CG1 B:ILE140 4.4 27.3 1.0 CA B:MET137 4.5 20.8 1.0 C8 B:KE0405 4.5 42.7 1.0 N B:MET137 4.5 21.3 1.0 CG2 B:VAL162 4.7 17.7 1.0 CB B:VAL162 4.8 18.5 1.0 CB B:TYR136 4.8 19.6 1.0 CD1 B:LEU218 4.8 22.1 1.0 SD B:MET221 4.9 34.6 1.0 CG B:MET137 4.9 26.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Compound 2 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Compound 2 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:44.6 occ:1.00 CL1 B:KE0406 0.0 44.6 1.0 C7 B:KE0406 1.7 40.4 1.0 C6 B:KE0406 2.7 37.3 1.0 C8 B:KE0406 2.7 39.4 1.0 CD1 B:ILE95 3.6 29.0 1.0 CH3 B:ACT401 3.7 29.3 1.0 CG1 B:VAL66 3.9 24.8 1.0 CB B:VAL116 3.9 25.9 1.0 C5 B:KE0406 4.0 41.6 1.0 C3 B:KE0406 4.0 41.8 1.0 CG2 B:ILE174 4.0 16.6 1.0 CD1 B:ILE174 4.1 19.1 1.0 CG1 B:VAL116 4.2 24.0 1.0 CG2 B:VAL66 4.3 24.9 1.0 CG B:MET163 4.3 25.5 1.0 CG2 B:VAL116 4.4 25.5 1.0 C4 B:KE0406 4.5 40.4 1.0 CB B:VAL66 4.5 25.1 1.0 CB B:ILE174 4.6 17.7 1.0 SD B:MET163 4.8 28.1 1.0 CG1 B:ILE95 4.9 19.9 1.0 CG1 B:VAL53 4.9 22.3 1.0 CG1 B:ILE174 4.9 17.5 1.0 C B:ACT401 5.0 31.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Compound 2 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Compound 2 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:50.9 occ:1.00 CL B:KE0406 0.0 50.9 1.0 C5 B:KE0406 1.7 41.6 1.0 C6 B:KE0406 2.7 37.3 1.0 C4 B:KE0406 2.7 40.4 1.0 O B:HOH616 3.3 45.6 1.0 O B:HOH670 3.5 50.8 1.0 CB B:ASN118 3.5 25.3 1.0 N B:ASN118 3.7 26.4 1.0 O B:VAL116 3.8 29.9 1.0 C7 B:KE0406 4.0 40.4 1.0 C3 B:KE0406 4.0 41.8 1.0 CD2 B:LEU45 4.1 36.1 1.0 C B:ASN117 4.2 30.1 1.0 CA B:ASN118 4.2 27.1 1.0 CD1 B:LEU45 4.4 30.4 1.0 CA B:ASN117 4.4 26.8 1.0 C8 B:KE0406 4.5 39.4 1.0 SD B:MET163 4.6 28.1 1.0 C B:VAL116 4.6 28.6 1.0 CG B:LEU45 4.7 31.1 1.0 CG B:ASN118 4.7 32.6 1.0 O B:ASN118 4.8 30.6 1.0 CB B:LEU45 4.9 26.2 1.0 O B:ASN117 4.9 28.8 1.0 N B:ASN117 4.9 26.3 1.0 OD1 B:ASN118 5.0 31.4 1.0

P.Brear, C.Fusco, E.Atkinson, M.Rossmann, N.Francis, J.Iegre, M.Hyvonen, D.Spring. Crystal Structure of Compound 2 Bound to CK2ALPHA To Be Published.